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6,6-dimethyl-1-oxa-spiro[2.5]octane. Conformational equilibrium in the gas phase as studied by microwave spectroscopy and molecular mechanics calculations |
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| Authors: | Hassane Boulebnane Georges Roussy |
| Institution: | Laboratoire de Spectroscopie et des Techniques Microondes, Université de Nancy I, UA 1105, B.P. 239, 54506 Vandoeuvre les Nancy Cedex France Institut Universitaire de Recherche Scientifique, Laboratoire de Chimie Organique Physique, UA 474, Avenue de l'Université, 64000 Pau France |
| Abstract: | The gas-phase molecular structure of 6,6-dimethyl-1-oxa-spiro2.5]octane has been investigated by joint analysis of the microwave spectrum and molecular mechanics calculations. Both experimental and theoretical data concur showing the presence of two stable conformational isomers having a chair cyclohexane ring. A set of structural parameters which reproduce the ground state rotational constants has been derived. The influence of 1,4 disubstitution is discussed in terms of deformations of the cyclohexane ring. |
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